NIST 08031215063D 1 1.00000 -383.89942 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 -4.1294 0.1572 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 0.1741 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 0.2473 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 0.7299 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 0.7380 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 1.1354 -1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -0.0617 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 0.0607 -2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 0.7363 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -0.8613 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -0.6968 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3615 1.0683 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -0.4267 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.4107 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 0.7649 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -0.9044 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 3 7 2 0 7 8 1 0 3 2 1 0 2 1 1 0 1 5 1 0 5 4 1 0 3 4 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 7 13 1 0 8 14 1 0 8 15 1 0 8 16 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-08-03 > 3393-34-8 > B3LYP/6-31G* > 3.9100 debye > -383.899416623 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 88.5124 2.3629 127.8518 0.5833 145.1637 0.5329 185.4783 1.2822 232.5160 2.8342 435.4351 0.8083 505.1907 3.5819 541.9600 3.0708 543.6149 4.1300 634.8341 1.0612 683.3481 27.8324 815.7711 5.2683 818.9819 2.8438 838.1480 18.8508 932.2285 20.3038 1003.2060 6.3254 1014.7713 74.7860 1054.5755 12.0775 1073.8912 0.7939 1103.6659 51.0055 1156.3837 278.2692 1169.3641 14.3559 1218.9943 38.3493 1260.0358 87.5390 1306.7799 4.8399 1331.7390 28.5396 1372.9928 13.8431 1443.9699 0.1140 1492.9113 4.7208 1518.3488 1.3150 1518.9681 6.4833 1521.0799 5.4679 1791.0907 114.5618 1903.8925 367.6410 3038.3535 37.7581 3052.6778 15.9548 3074.2085 9.8061 3081.4156 24.9025 3125.9924 10.1209 3146.9178 7.3765 3148.0051 4.7203 3178.0840 17.0306 > 4.08795 GHz 1.48679 GHz 1.12263 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$